Receptor
PDB id Resolution Class Description Source Keywords
3AI7 2.2 Å EC: 4.1.2.22 CRYSTAL STRUCTURE OF BIFIDOBACTERIUM LONGUM PHOSPHOKETOLASE BIFIDOBACTERIUM LONGUM THIAMINE-DIPHOSPHATE PROTEIN LYASE
Ref.: CRYSTAL STRUCTURE OF BIFIDOBACTERIUM LONGUM PHOSPHO KEY ENZYME FOR GLUCOSE METABOLISM IN BIFIDOBACTERIU FEBS LETT. V. 584 3855 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:901;
B:901;
C:901;
D:901;
E:901;
F:901;
G:901;
H:901;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
TPP A:900;
B:900;
C:900;
D:900;
E:900;
F:900;
G:900;
H:900;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AI7 2.2 Å EC: 4.1.2.22 CRYSTAL STRUCTURE OF BIFIDOBACTERIUM LONGUM PHOSPHOKETOLASE BIFIDOBACTERIUM LONGUM THIAMINE-DIPHOSPHATE PROTEIN LYASE
Ref.: CRYSTAL STRUCTURE OF BIFIDOBACTERIUM LONGUM PHOSPHO KEY ENZYME FOR GLUCOSE METABOLISM IN BIFIDOBACTERIU FEBS LETT. V. 584 3855 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AI7 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI7 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 3AHE - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
3 3AHG - HTD C12 H18 N4 O7 P2 S Cc1ncc2c(n....
4 3AHJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 3AHC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
6 3AHI - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
7 3AHF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 3AHH - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
9 3AHD - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI7 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 3AHE - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
3 3AHG - HTD C12 H18 N4 O7 P2 S Cc1ncc2c(n....
4 3AHJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 3AHC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
6 3AHI - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
7 3AHF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 3AHH - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
9 3AHD - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 N1T 0.556818 0.985714
13 FTP 0.551724 0.835616
14 THV 0.548387 0.958904
15 TPW 0.546512 0.9
16 WWF 0.542553 0.933333
17 TD6 0.540816 0.921053
18 THY 0.536842 0.945946
19 TOG 0.536082 0.921053
20 TDL 0.53125 0.897436
21 THW 0.530612 0.958904
22 TD9 0.53 0.921053
23 TD8 0.53 0.921053
24 TDK 0.525773 0.921053
25 D7K 0.490566 0.909091
26 S1T 0.489362 0.887324
27 R1T 0.489362 0.887324
28 TPU 0.483146 0.842105
29 5SR 0.479167 0.945205
30 T5X 0.476636 0.897436
31 T6F 0.476636 0.897436
32 1U0 0.474227 0.84
33 8PA 0.459459 0.945946
34 TZD 0.451613 0.883117
35 O2T 0.45098 0.909091
36 TDM 0.443299 0.894737
37 TDN 0.415842 0.871795
38 THD 0.411765 0.839506
39 MP5 0.407895 0.676056
40 TD7 0.40566 0.85
41 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 3ai7.bio4) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ND5 TPP 0.00000000005291 0.69512 1.15607
2 2C31 ADP 0.0009196 0.46907 1.58451
3 2C31 TZD 0.0009647 0.4688 1.58451
4 1R9J TPP 0.00000000004212 0.73492 1.68472
5 2VHL GLP 0.01711 0.41007 2.0202
6 2YIC TPP 0.000005621 0.50042 2.04573
7 1T9D P22 0.001748 0.47039 2.06795
8 1T9D PYD 0.006069 0.42817 2.06795
9 2O1S TDP 0.000000006197 0.6976 2.0934
10 2IHU TP9 0.0003596 0.40373 2.09424
11 4RJK TPP 0.0001234 0.45086 2.27671
12 4RJK TDL 0.0001061 0.44315 2.27671
13 3K3G MMU 0.02162 0.41732 2.35294
14 1YBH P22 0.0005426 0.48462 2.71186
15 3EYA TDP 0.0001593 0.45743 2.73224
16 1TKB N1T 0.000000000102 0.61447 2.94985
17 3IAE D7K 0.00002475 0.45953 2.98246
18 2UZ1 TPP 0.00001283 0.50064 3.01954
19 2R5N TPP 0.0000000001089 0.6229 3.13901
20 2R5N RP5 0.0000000001516 0.60955 3.13901
21 2R5N R5P 0.0000000002776 0.60904 3.13901
22 1QPB PYM 0.00002492 0.49122 3.19716
23 1QPB TPP 0.00002492 0.49122 3.19716
24 2Z49 AMG 0.009962 0.42128 3.47222
25 2Z48 A2G 0.01648 0.41018 3.47222
26 2C42 PYR 0.001902 0.42086 4.21179
27 2C42 TPP 0.001902 0.42086 4.21179
28 3DVA TPW 0.00000005925 0.59289 4.60705
29 5N53 8NB 0.03836 0.40081 4.61538
30 1ITZ TPP 0.00000000006124 0.72826 4.88889
31 1UMD TDP COI 0.0000004786 0.55705 4.90463
32 2X7J TPP 0.0009512 0.42676 4.96689
33 2VBF TPP 0.000003452 0.52939 5.08772
34 3Q8U ADP 0.03081 0.40711 5.09554
35 1ZPD DPX 0.00008019 0.4746 5.10563
36 4DBH OXL 0.01793 0.41931 5.20833
37 2IHT TPP 0.00007881 0.4695 5.41012
38 1UPA TPP 0.0001248 0.46162 5.41012
39 1PX8 XYP 0.02395 0.41132 7.2
40 4KXV TDP DX5 0.0000004319 0.46968 7.53532
41 5B48 TDN 0.0001492 0.4365 7.54098
42 1OZH HE3 0.007111 0.4207 7.77385
43 5JCJ 6JM 0.01545 0.42083 7.98611
44 2WD7 VGD 0.02526 0.41184 8.58209
45 2NXW TPP 0.0001051 0.43167 8.84956
46 1RP7 TZD 0.0000000002664 0.67313 8.90493
47 4BC5 5FX 0.001218 0.47876 10.0372
48 3EXH TPP 0.00000005252 0.62219 10.4712
49 2OZL TPP 0.00000003805 0.62815 10.9589
50 5EXE 5SR 0.0007085 0.41455 13.1646
51 1QS0 TDP 0.000002746 0.49561 14.4963
52 2VK4 TPP 0.00002431 0.48967 15.2753
53 3MN5 LAB 0.02732 0.40777 15.7895
54 3MA0 XYP 0.03555 0.40171 17.8914
55 1W85 TDP 0.00000002706 0.63446 22.449
Pocket No.: 2; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ai7.bio4) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: 10
This union binding pocket(no: 3) in the query (biounit: 3ai7.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J25 OGA 0.03485 0.40307 5.67686
2 1WKM MET 0.03323 0.40413 6.44068
3 3QX9 ATP 0.03062 0.40514 6.52174
4 3P7G MAN 0.03331 0.40358 6.84932
5 3UDG TMP 0.02571 0.41668 6.97674
6 1H5R THM 0.02149 0.40511 7.16724
7 1J6W MET 0.032 0.40121 7.42857
8 4QM9 CYS 0.01584 0.42157 7.51445
9 4CM4 4NR 0.004165 0.45547 7.98611
10 4O48 ASP 0.03674 0.40075 15.3614
Pocket No.: 4; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ai7.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: 5
This union binding pocket(no: 5) in the query (biounit: 3ai7.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PHW MAN MAN MAN BMA MAN MAN MAN 0.02662 0.40044 2.77778
2 4R29 SAM 0.02664 0.40043 4.01786
3 2X1L MET 0.03598 0.40209 4.77099
4 2WPF FAD 0.03232 0.40841 5.25253
5 3B12 FAH 0.04009 0.40082 5.26316
Pocket No.: 6; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ai7.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: 6
This union binding pocket(no: 7) in the query (biounit: 3ai7.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XF1 CIT 0.04543 0.40009 1.56438
2 1UA4 GLC 0.03216 0.40003 2.1978
3 2PHF MAN MAN BMA MAN 0.02368 0.40689 2.77778
4 2WZF BGC 0.02595 0.40984 2.85714
5 4M6G ALA ZGL 0.02241 0.41662 3.55556
6 2Q8H TF4 0.03258 0.40532 5.89681
Pocket No.: 8; Query (leader) PDB : 3AI7; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ai7.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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